data_FTH # _chem_comp.id FTH _chem_comp.name "1-[2-(4-CYANO-BENZYLAMINO)-3-(3-METHYL-3H-IMIDAZOL-4-YL)-PROPIONYL]-5-NAPHTHALEN-1-YL-1,2,3,6-TETRAHYDRO-PYRIDINE-4-CARBONITRILE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H28 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-12-13 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 500.594 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FTH _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1N95 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal FTH C1 C1 C 0 1 N N N 46.601 46.438 -3.414 3.926 -1.275 -1.708 C1 FTH 1 FTH N2 N2 N 0 1 Y N N 47.947 46.941 -3.743 3.450 -0.434 -2.810 N2 FTH 2 FTH C3 C3 C 0 1 Y N N 48.627 46.763 -4.879 3.893 -0.458 -4.085 C3 FTH 3 FTH N4 N4 N 0 1 Y N N 49.822 47.341 -4.872 3.232 0.431 -4.774 N4 FTH 4 FTH C5 C5 C 0 1 Y N N 49.943 47.917 -3.695 2.353 1.048 -3.972 C5 FTH 5 FTH C6 C6 C 0 1 Y N N 48.770 47.673 -2.974 2.469 0.517 -2.740 C6 FTH 6 FTH C7 C7 C 0 1 N N N 48.347 48.103 -1.551 1.678 0.903 -1.516 C7 FTH 7 FTH C8 C8 C 0 1 N N S 49.476 48.578 -0.605 0.413 0.046 -1.435 C8 FTH 8 FTH N9 N9 N 0 1 N N N 49.986 49.845 -1.090 -0.427 0.300 -2.612 N9 FTH 9 FTH C10 C10 C 0 1 N N N 49.601 51.027 -0.357 -0.012 -0.660 -3.643 C10 FTH 10 FTH C11 C11 C 0 1 Y N N 49.647 52.248 -1.179 -0.839 -0.453 -4.885 C11 FTH 11 FTH C12 C12 C 0 1 Y N N 50.770 53.113 -1.095 -0.408 0.428 -5.861 C12 FTH 12 FTH C13 C13 C 0 1 Y N N 50.812 54.289 -1.910 -1.161 0.623 -7.000 C13 FTH 13 FTH C14 C14 C 0 1 Y N N 49.733 54.572 -2.801 -2.360 -0.072 -7.168 C14 FTH 14 FTH C15 C15 C 0 1 N N N 49.789 55.746 -3.606 -3.147 0.124 -8.348 C15 FTH 15 FTH N16 N16 N 0 1 N N N 49.803 56.724 -4.191 -3.771 0.281 -9.285 N16 FTH 16 FTH C17 C17 C 0 1 Y N N 48.604 53.713 -2.885 -2.789 -0.961 -6.180 C17 FTH 17 FTH C18 C18 C 0 1 Y N N 48.568 52.546 -2.070 -2.024 -1.149 -5.048 C18 FTH 18 FTH C19 C19 C 0 1 N N N 50.582 47.472 -0.413 -0.351 0.397 -0.185 C19 FTH 19 FTH O20 O20 O 0 1 N N N 50.493 46.335 -0.900 -1.235 1.227 -0.229 O20 FTH 20 FTH N21 N21 N 0 1 N N N 51.593 47.763 0.406 -0.054 -0.210 0.980 N21 FTH 21 FTH C22 C22 C 0 1 N N N 51.685 47.038 1.600 1.087 -1.133 1.091 C22 FTH 22 FTH C23 C23 C 0 1 N N N 53.021 46.985 2.238 2.085 -0.537 2.085 C23 FTH 23 FTH C24 C24 C 0 1 N N N 53.988 48.075 1.945 1.373 -0.050 3.313 C24 FTH 24 FTH C25 C25 C 0 1 N N N 53.751 48.990 0.965 0.063 0.214 3.362 C25 FTH 25 FTH C26 C26 C 0 1 N N N 52.543 48.886 0.074 -0.853 0.028 2.190 C26 FTH 26 FTH C27 C27 C 0 1 Y N N 54.685 50.094 0.765 -0.502 0.714 4.621 C27 FTH 27 FTH C28 C28 C 0 1 Y N N 55.961 49.860 0.151 -0.562 2.080 4.880 C28 FTH 28 FTH C29 C29 C 0 1 Y N N 56.875 50.933 -0.045 -1.098 2.548 6.071 C29 FTH 29 FTH C30 C30 C 0 1 Y N N 56.565 52.234 0.376 -1.581 1.703 7.023 C30 FTH 30 FTH C31 C31 C 0 1 Y N N 55.312 52.486 0.994 -1.553 0.312 6.829 C31 FTH 31 FTH C32 C32 C 0 1 Y N N 55.001 53.808 1.407 -2.048 -0.571 7.804 C32 FTH 32 FTH C33 C33 C 0 1 Y N N 53.743 54.084 2.011 -2.003 -1.913 7.580 C33 FTH 33 FTH C34 C34 C 0 1 Y N N 52.788 53.052 2.210 -1.473 -2.426 6.398 C34 FTH 34 FTH C35 C35 C 0 1 Y N N 53.076 51.730 1.814 -0.984 -1.597 5.432 C35 FTH 35 FTH C36 C36 C 0 1 Y N N 54.357 51.417 1.210 -1.021 -0.212 5.626 C36 FTH 36 FTH C37 C37 C 0 1 N N N 55.133 48.151 2.850 2.144 0.144 4.504 C37 FTH 37 FTH N38 N38 N 0 1 N N N 56.140 48.162 3.445 2.755 0.298 5.449 N38 FTH 38 FTH HC11 1HC1 H 0 0 N N N 46.033 46.586 -2.465 4.753 -0.776 -1.202 HC11 FTH 39 FTH HC1A 2HC1 H 0 0 N N N 45.932 46.799 -4.229 3.114 -1.441 -1.001 HC1A FTH 40 FTH HC1B 3HC1 H 0 0 N N N 46.638 45.335 -3.577 4.266 -2.232 -2.103 HC1B FTH 41 FTH HC3 HC3 H 0 1 N N N 48.239 46.193 -5.740 4.666 -1.106 -4.471 HC3 FTH 42 FTH HC5 HC5 H 0 1 N N N 50.836 48.482 -3.380 1.668 1.831 -4.263 HC5 FTH 43 FTH HC71 1HC7 H 0 0 N N N 47.558 48.888 -1.616 2.285 0.742 -0.625 HC71 FTH 44 FTH HC72 2HC7 H 0 0 N N N 47.774 47.278 -1.065 1.400 1.955 -1.581 HC72 FTH 45 FTH HC8 HC8 H 0 1 N N N 49.072 48.745 0.420 0.690 -1.007 -1.407 HC8 FTH 46 FTH HN9 HN9 H 0 1 N N N 49.739 49.958 -2.073 -1.371 0.057 -2.352 HN9 FTH 47 FTH H101 1H10 H 0 0 N N N 48.597 50.897 0.110 1.041 -0.508 -3.879 H101 FTH 48 FTH H102 2H10 H 0 0 N N N 50.216 51.143 0.565 -0.158 -1.675 -3.274 H102 FTH 49 FTH HC12 HC12 H 0 0 N N N 51.598 52.874 -0.406 0.518 0.966 -5.729 HC12 FTH 50 FTH HC13 HC13 H 0 0 N N N 51.673 54.975 -1.851 -0.824 1.312 -7.761 HC13 FTH 51 FTH HC17 HC17 H 0 0 N N N 47.771 53.947 -3.569 -3.715 -1.502 -6.304 HC17 FTH 52 FTH HC18 HC18 H 0 0 N N N 47.699 51.868 -2.129 -2.354 -1.836 -4.283 HC18 FTH 53 FTH H221 1H22 H 0 0 N N N 50.934 47.420 2.330 0.742 -2.102 1.451 H221 FTH 54 FTH H222 2H22 H 0 0 N N N 51.303 46.002 1.441 1.562 -1.249 0.117 H222 FTH 55 FTH H231 1H23 H 0 0 N N N 52.892 46.900 3.342 2.811 -1.299 2.369 H231 FTH 56 FTH H232 2H23 H 0 0 N N N 53.497 46.004 2.002 2.607 0.296 1.616 H232 FTH 57 FTH H261 1H26 H 0 0 N N N 52.858 48.817 -0.993 -1.461 0.923 2.057 H261 FTH 58 FTH H262 2H26 H 0 0 N N N 51.996 49.857 0.055 -1.500 -0.830 2.366 H262 FTH 59 FTH HC28 HC28 H 0 0 N N N 56.242 48.844 -0.173 -0.189 2.781 4.149 HC28 FTH 60 FTH HC29 HC29 H 0 0 N N N 57.846 50.752 -0.534 -1.132 3.613 6.248 HC29 FTH 61 FTH HC30 HC30 H 0 0 N N N 57.295 53.046 0.223 -1.991 2.107 7.938 HC30 FTH 62 FTH HC32 HC32 H 0 0 N N N 55.734 54.618 1.259 -2.461 -0.188 8.725 HC32 FTH 63 FTH HC33 HC33 H 0 0 N N N 53.504 55.112 2.329 -2.383 -2.591 8.330 HC33 FTH 64 FTH HC34 HC34 H 0 0 N N N 51.814 53.279 2.676 -1.449 -3.495 6.245 HC34 FTH 65 FTH HC35 HC35 H 0 0 N N N 52.310 50.952 1.974 -0.576 -2.007 4.521 HC35 FTH 66 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal FTH C1 N2 SING N N 1 FTH C1 HC11 SING N N 2 FTH C1 HC1A SING N N 3 FTH C1 HC1B SING N N 4 FTH N2 C3 SING Y N 5 FTH N2 C6 SING Y N 6 FTH C3 N4 DOUB Y N 7 FTH C3 HC3 SING N N 8 FTH N4 C5 SING Y N 9 FTH C5 C6 DOUB Y N 10 FTH C5 HC5 SING N N 11 FTH C6 C7 SING N N 12 FTH C7 C8 SING N N 13 FTH C7 HC71 SING N N 14 FTH C7 HC72 SING N N 15 FTH C8 N9 SING N N 16 FTH C8 C19 SING N N 17 FTH C8 HC8 SING N N 18 FTH N9 C10 SING N N 19 FTH N9 HN9 SING N N 20 FTH C10 C11 SING N N 21 FTH C10 H101 SING N N 22 FTH C10 H102 SING N N 23 FTH C11 C12 DOUB Y N 24 FTH C11 C18 SING Y N 25 FTH C12 C13 SING Y N 26 FTH C12 HC12 SING N N 27 FTH C13 C14 DOUB Y N 28 FTH C13 HC13 SING N N 29 FTH C14 C15 SING N N 30 FTH C14 C17 SING Y N 31 FTH C15 N16 TRIP N N 32 FTH C17 C18 DOUB Y N 33 FTH C17 HC17 SING N N 34 FTH C18 HC18 SING N N 35 FTH C19 O20 DOUB N N 36 FTH C19 N21 SING N N 37 FTH N21 C22 SING N N 38 FTH N21 C26 SING N N 39 FTH C22 C23 SING N N 40 FTH C22 H221 SING N N 41 FTH C22 H222 SING N N 42 FTH C23 C24 SING N N 43 FTH C23 H231 SING N N 44 FTH C23 H232 SING N N 45 FTH C24 C25 DOUB N N 46 FTH C24 C37 SING N N 47 FTH C25 C26 SING N N 48 FTH C25 C27 SING N N 49 FTH C26 H261 SING N N 50 FTH C26 H262 SING N N 51 FTH C27 C28 DOUB Y N 52 FTH C27 C36 SING Y N 53 FTH C28 C29 SING Y N 54 FTH C28 HC28 SING N N 55 FTH C29 C30 DOUB Y N 56 FTH C29 HC29 SING N N 57 FTH C30 C31 SING Y N 58 FTH C30 HC30 SING N N 59 FTH C31 C32 DOUB Y N 60 FTH C31 C36 SING Y N 61 FTH C32 C33 SING Y N 62 FTH C32 HC32 SING N N 63 FTH C33 C34 DOUB Y N 64 FTH C33 HC33 SING N N 65 FTH C34 C35 SING Y N 66 FTH C34 HC34 SING N N 67 FTH C35 C36 DOUB Y N 68 FTH C35 HC35 SING N N 69 FTH C37 N38 TRIP N N 70 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor FTH SMILES ACDLabs 10.04 "N#CC5=C(c2c1ccccc1ccc2)CN(C(=O)C(NCc3ccc(C#N)cc3)Cc4cncn4C)CC5" FTH SMILES_CANONICAL CACTVS 3.341 "Cn1cncc1C[C@H](NCc2ccc(cc2)C#N)C(=O)N3CCC(=C(C3)c4cccc5ccccc45)C#N" FTH SMILES CACTVS 3.341 "Cn1cncc1C[CH](NCc2ccc(cc2)C#N)C(=O)N3CCC(=C(C3)c4cccc5ccccc45)C#N" FTH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cn1cncc1C[C@@H](C(=O)N2CCC(=C(C2)c3cccc4c3cccc4)C#N)NCc5ccc(cc5)C#N" FTH SMILES "OpenEye OEToolkits" 1.5.0 "Cn1cncc1CC(C(=O)N2CCC(=C(C2)c3cccc4c3cccc4)C#N)NCc5ccc(cc5)C#N" FTH InChI InChI 1.03 "InChI=1S/C31H28N6O/c1-36-21-34-19-26(36)15-30(35-18-23-11-9-22(16-32)10-12-23)31(38)37-14-13-25(17-33)29(20-37)28-8-4-6-24-5-2-3-7-27(24)28/h2-12,19,21,30,35H,13-15,18,20H2,1H3/t30-/m0/s1" FTH InChIKey InChI 1.03 ADDOXKIOPBTSEG-PMERELPUSA-N # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier FTH "SYSTEMATIC NAME" ACDLabs 10.04 "1-[N-(4-cyanobenzyl)-3-methyl-L-histidyl]-5-naphthalen-1-yl-1,2,3,6-tetrahydropyridine-4-carbonitrile" FTH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-[(2S)-2-[(4-cyanophenyl)methylamino]-3-(3-methylimidazol-4-yl)propanoyl]-3-naphthalen-1-yl-5,6-dihydro-2H-pyridine-4-carbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FTH "Create component" 2002-12-13 RCSB FTH "Modify descriptor" 2011-06-04 RCSB #